1028 lines
28 KiB
Plaintext
1028 lines
28 KiB
Plaintext
!----------------------------------------------------------------------
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! Basis Set Exchange
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! Version 2.1.0+44.g1191679.dirty
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! https://www.basissetexchange.org
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!----------------------------------------------------------------------
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! Basis set: 6-311G*
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! Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
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! Role: orbital
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! Version: 0 (Data from the Original Basis Set Exchange)
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!----------------------------------------------------------------------
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$DATA
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HYDROGEN
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S 3
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1 33.86500 0.0254938
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2 5.094790 0.190373
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3 1.158790 0.852161
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S 1
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1 0.325840 1.000000
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S 1
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1 0.102741 1.000000
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HELIUM
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S 3
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1 98.12430 0.0287452
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2 14.76890 0.208061
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3 3.318830 0.837635
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S 1
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1 0.874047 1.000000
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S 1
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1 0.244564 1.000000
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LITHIUM
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S 6
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1 900.4600 0.00228704
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2 134.4330 0.0176350
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3 30.43650 0.0873434
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4 8.626390 0.2809770
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5 2.483320 0.6587410
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6 0.303179 0.118712
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S 3
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1 4.868900 0.0933293
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2 0.856924 0.9430450
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3 0.243227 -0.00279827
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S 1
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1 0.0635070 1.000000
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S 1
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1 0.0243683 1.000000
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P 3
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1 4.868900 0.0327661
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2 0.856924 0.1597920
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3 0.243227 0.8856670
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P 1
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1 0.0635070 1.000000
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P 1
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1 0.0243683 1.000000
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D 1
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1 0.200 1.000000
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BERYLLIUM
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S 6
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1 1682.800 0.00228574
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2 251.7150 0.0175938
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3 57.41160 0.0863315
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4 16.51710 0.2818350
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5 4.853640 0.6405940
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6 0.626863 0.1444670
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S 3
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1 8.309380 0.108621
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2 1.740750 0.927301
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3 0.485816 -0.00297169
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S 1
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1 0.163613 1.000000
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S 1
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1 0.0567285 1.000000
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P 3
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1 8.309380 0.0361344
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2 1.740750 0.216958
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3 0.485816 0.841839
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P 1
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1 0.163613 1.000000
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P 1
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1 0.0567285 1.000000
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D 1
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1 0.255 1.000000
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BORON
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S 6
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1 2858.890 0.00215375
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2 428.1400 0.0165823
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3 97.52820 0.0821870
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4 27.96930 0.2766180
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5 8.215770 0.6293160
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6 1.112780 0.1737700
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S 3
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1 13.24150 0.117443
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2 3.001660 0.918002
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3 0.912856 -0.00265105
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S 1
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1 0.315454 1.000000
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S 1
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1 0.0988563 1.000000
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P 3
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1 13.24150 0.0418100
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2 3.001660 0.236575
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3 0.912856 0.816214
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P 1
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1 0.315454 1.000000
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P 1
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1 0.0988563 1.000000
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D 1
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1 0.401 1.000000
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CARBON
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S 6
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1 4563.240 0.00196665
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2 682.0240 0.0152306
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3 154.9730 0.0761269
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4 44.45530 0.2608010
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5 13.02900 0.6164620
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6 1.827730 0.2210060
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S 3
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1 20.96420 0.114660
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2 4.803310 0.919999
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3 1.459330 -0.00303068
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S 1
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1 0.4834560 1.000000
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S 1
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1 0.1455850 1.000000
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P 3
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1 20.96420 0.0402487
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2 4.803310 0.237594
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3 1.459330 0.815854
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P 1
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1 0.4834560 1.000000
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P 1
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1 0.1455850 1.000000
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D 1
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1 0.626 1.000000
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NITROGEN
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S 6
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1 6293.480 0.00196979
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2 949.0440 0.0149613
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3 218.7760 0.0735006
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4 63.69160 0.2489370
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5 18.82820 0.6024600
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6 2.720230 0.2562020
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S 3
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1 30.63310 0.111906
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2 7.026140 0.921666
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3 2.112050 -0.00256919
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S 1
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1 0.684009 1.000000
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S 1
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1 0.200878 1.000000
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P 3
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1 30.63310 0.0383119
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2 7.026140 0.237403
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3 2.112050 0.817592
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P 1
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1 0.684009 1.000000
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P 1
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1 0.200878 1.000000
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D 1
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1 0.913 1.000000
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OXYGEN
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S 6
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1 8588.500 0.00189515
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2 1297.230 0.0143859
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3 299.2960 0.0707320
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4 87.37710 0.2400010
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5 25.67890 0.5947970
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6 3.740040 0.2808020
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S 3
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1 42.11750 0.113889
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2 9.628370 0.920811
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3 2.853320 -0.00327447
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S 1
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1 0.905661 1.000000
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S 1
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1 0.255611 1.000000
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P 3
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1 42.11750 0.0365114
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2 9.628370 0.237153
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3 2.853320 0.819702
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P 1
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1 0.905661 1.000000
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P 1
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1 0.255611 1.000000
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D 1
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1 1.292 1.000000
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FLUORINE
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S 6
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1 11427.10 0.00180093
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2 1722.350 0.0137419
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3 395.7460 0.0681334
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4 115.1390 0.2333250
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5 33.60260 0.5890860
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6 4.919010 0.2995050
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S 3
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1 55.44410 0.114536
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2 12.63230 0.920512
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3 3.717560 -0.00337804
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S 1
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1 1.165450 1.000000
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S 1
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1 0.321892 1.000000
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P 3
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1 55.44410 0.0354609
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2 12.63230 0.237451
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3 3.717560 0.820458
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P 1
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1 1.165450 1.000000
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P 1
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1 0.321892 1.000000
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D 1
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1 1.750 1.000000
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NEON
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S 6
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1 13995.70 0.00183276
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2 2117.100 0.0138827
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3 490.4250 0.0680687
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4 143.8330 0.2313280
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5 41.92650 0.5858900
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6 6.156840 0.3058830
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S 3
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1 69.12110 0.1191490
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2 15.83500 0.9173750
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3 4.673260 -0.00405839
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S 1
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1 1.457560 1.000000
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S 1
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1 0.397057 1.000000
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P 3
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1 69.12110 0.0356574
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2 15.83500 0.2394770
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3 4.673260 0.8184610
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P 1
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1 1.457560 1.000000
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P 1
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1 0.397057 1.000000
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D 1
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1 2.304 1.000000
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SODIUM
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S 6
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1 36166.4 0.001032
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2 5372.58 0.008071
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3 1213.21 0.042129
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4 339.623 0.169789
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5 109.553 0.514621
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6 38.7773 0.379817
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S 3
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1 38.7773 0.374762
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2 14.5759 0.575769
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3 5.26993 0.112933
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S 1
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1 1.82777 1.000000
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S 1
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1 0.619948 1.000000
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S 1
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1 0.057240 1.000000
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S 1
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1 0.024048 1.000000
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P 4
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1 144.645 0.011485
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2 33.9074 0.082383
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3 10.6285 0.319658
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4 3.82389 0.701295
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P 2
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1 1.44429 0.638506
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2 0.552621 0.425365
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P 1
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1 0.188720 1.000000
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P 1
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1 0.046501 1.000000
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P 1
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1 0.016285 1.000000
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D 1
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1 0.1750000 1.0000000
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MAGNESIUM
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S 6
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1 43866.5 0.000918
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2 6605.37 0.007047
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3 1513.26 0.035941
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4 432.317 0.141461
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5 142.149 0.426764
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6 51.3983 0.497975
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S 3
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1 51.3983 0.251355
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2 19.9196 0.618671
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3 8.02474 0.188417
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S 1
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1 2.50817 1.000000
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S 1
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1 0.871531 1.000000
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S 1
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1 0.108188 1.000000
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S 1
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1 0.040130 1.000000
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P 4
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1 193.854 0.010188
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2 45.4420 0.075360
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3 14.1864 0.307419
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4 5.05751 0.717575
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P 2
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1 1.888610 0.667339
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2 0.722652 0.394649
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P 1
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1 0.236417 1.000000
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P 1
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1 0.093358 1.000000
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P 1
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1 0.034809 1.000000
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D 1
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1 0.1750000 1.0000000
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ALUMINUM
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S 6
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1 54866.489 0.000839
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2 8211.7665 0.006527
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3 1866.1761 0.033666
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4 531.12934 0.132902
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5 175.11797 0.401266
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6 64.005500 0.531338
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S 3
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1 64.005500 0.202305
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2 25.292507 0.624790
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3 10.534910 0.227439
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S 1
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1 3.2067110 1.000000
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S 1
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1 1.152555 1.000000
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S 1
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1 0.1766780 1.000000
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S 1
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1 0.0652370 1.000000
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P 4
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1 259.28362 0.009448
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2 61.076870 0.070974
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3 19.303237 0.295636
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4 7.0108820 0.728219
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P 2
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1 2.6738650 0.644467
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2 1.0365960 0.417413
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P 1
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1 0.3168190 1.000000
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P 1
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1 0.1142570 1.000000
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P 1
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1 0.041397 1.000000
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D 1
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1 0.3250000 1.0000000
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SILICON
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S 6
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1 69379.230 0.000757
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2 10354.940 0.005932
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3 2333.8796 0.031088
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4 657.14295 0.124967
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5 214.30113 0.386897
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6 77.629168 0.554888
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S 3
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1 77.629168 0.177881
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2 30.630807 0.627765
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3 12.801295 0.247623
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S 1
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1 3.9268660 1.000000
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S 1
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1 1.4523430 1.000000
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S 1
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1 0.256234 1.000000
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S 1
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1 0.094279 1.000000
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P 4
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1 335.48319 0.008866
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2 78.900366 0.068299
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3 24.988150 0.290958
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4 9.2197110 0.732117
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P 2
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1 3.6211400 0.619879
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2 1.4513100 0.439148
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P 1
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1 0.504977 1.000000
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P 1
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1 0.186317 1.000000
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P 1
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1 0.065432 1.000000
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D 1
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1 0.4500000 1.0000000
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PHOSPHORUS
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S 6
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1 77492.4 0.000781
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2 11605.8 0.006068
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3 2645.96 0.031160
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4 754.976 0.123431
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5 248.755 0.378209
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6 91.1565 0.563262
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S 3
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1 91.1565 0.160255
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2 36.2257 0.627647
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3 15.2113 0.263849
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S 1
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|
1 4.79417 1.000000
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|
S 1
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|
1 1.80793 1.000000
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S 1
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|
1 0.356816 1.000000
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|
S 1
|
|
1 0.114783 1.000000
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P 4
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|
1 384.843 0.009206
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2 90.5521 0.069874
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3 29.1339 0.292470
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4 10.8862 0.728103
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P 2
|
|
1 4.35259 0.628349
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|
2 1.77706 0.428044
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|
P 1
|
|
1 0.697005 1.000000
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|
P 1
|
|
1 0.253532 1.000000
|
|
P 1
|
|
1 0.068493 1.000000
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|
D 1
|
|
1 0.5500000 1.0000000
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|
|
SULFUR
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|
S 6
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|
1 93413.4 0.000743
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|
2 13961.7 0.005793
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3 3169.91 0.029954
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|
4 902.456 0.119028
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5 297.158 0.368432
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|
6 108.702 0.577299
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|
S 3
|
|
1 108.702 0.143186
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|
2 43.1553 0.624465
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|
3 18.1079 0.283366
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|
S 1
|
|
1 5.56009 1.000000
|
|
S 1
|
|
1 2.13183 1.000000
|
|
S 1
|
|
1 0.420403 1.000000
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|
S 1
|
|
1 0.136045 1.000000
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|
P 4
|
|
1 495.040 0.008309
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|
2 117.221 0.064024
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|
3 37.7749 0.277614
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|
4 14.0584 0.745076
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|
P 2
|
|
1 5.56574 0.613712
|
|
2 2.26297 0.443818
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|
P 1
|
|
1 0.807994 1.000000
|
|
P 1
|
|
1 0.277460 1.000000
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|
P 1
|
|
1 0.077141 1.000000
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|
D 1
|
|
1 0.6500000 1.0000000
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|
|
CHLORINE
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S 6
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1 105819.0 0.000738
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2 15872.00 0.005718
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3 3619.650 0.029495
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4 1030.800 0.117286
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|
5 339.9080 0.362949
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|
6 124.5380 0.584149
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|
S 3
|
|
1 124.5380 0.134177
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|
2 49.51350 0.624250
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|
3 20.80560 0.291756
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|
S 1
|
|
1 6.583460 1.000000
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|
S 1
|
|
1 2.564680 1.000000
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|
S 1
|
|
1 0.559763 1.000000
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|
S 1
|
|
1 0.183273 1.000000
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|
P 5
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|
1 589.7760 0.002391
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|
2 139.8490 0.018504
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|
3 45.14130 0.081377
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|
4 16.87330 0.221552
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5 6.741100 0.772569
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|
P 2
|
|
1 6.741100 -1.572244
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|
2 2.771520 0.992389
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|
P 1
|
|
1 1.023870 1.000000
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|
P 1
|
|
1 0.381368 1.000000
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|
P 1
|
|
1 0.109437 1.000000
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|
D 1
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|
1 0.7500000 1.0000000
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|
ARGON
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|
S 6
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|
1 118022.38 0.000747
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|
2 17683.541 0.005790
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|
3 4027.7657 0.029919
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|
4 1145.3977 0.119206
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|
5 377.16375 0.369028
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6 138.15969 0.576459
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S 3
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|
1 138.15969 0.143927
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|
2 54.989117 0.622938
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|
3 23.170667 0.283964
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|
S 1
|
|
1 7.3778600 1.000000
|
|
S 1
|
|
1 2.9236880 1.000000
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|
S 1
|
|
1 0.6504050 1.000000
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|
S 1
|
|
1 0.2328250 1.000000
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|
P 5
|
|
1 663.06201 0.003082
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|
2 157.09281 0.024165
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|
3 50.231100 0.108223
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|
4 18.635345 0.294192
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|
5 7.4465370 0.687862
|
|
P 2
|
|
1 7.4465370 -0.1214482
|
|
2 3.0956980 0.1632370
|
|
P 1
|
|
1 1.1064630 1.000000
|
|
P 1
|
|
1 0.4156010 1.000000
|
|
P 1
|
|
1 0.1454490 1.000000
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|
D 1
|
|
1 0.8500000 1.0000000
|
|
|
|
POTASSIUM
|
|
S 6
|
|
1 182594. 0.000227747
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|
2 27369.0 0.00176640
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|
3 6229.17 0.00919497
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|
4 1764.58 0.03745510
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|
5 577.051 0.12204500
|
|
6 210.249 0.29899000
|
|
S 2
|
|
1 82.6178 0.405147
|
|
2 33.2332 0.292532
|
|
S 1
|
|
1 8.10649 1.000000
|
|
S 1
|
|
1 3.33403 1.000000
|
|
S 1
|
|
1 0.845544 1.000000
|
|
S 1
|
|
1 0.3282160 1.000000
|
|
S 1
|
|
1 0.0364035 1.000000
|
|
S 1
|
|
1 0.0176463 1.000000
|
|
P 3
|
|
1 891.054 0.00218429
|
|
2 211.016 0.0175891
|
|
3 67.6714 0.0817775
|
|
P 3
|
|
1 25.2715 0.245656
|
|
2 10.1390 0.433984
|
|
3 4.20186 0.362377
|
|
P 1
|
|
1 1.62507 1.000000
|
|
P 1
|
|
1 0.64377 1.000000
|
|
P 1
|
|
1 0.24613 1.000000
|
|
P 1
|
|
1 0.04544 1.000000
|
|
P 1
|
|
1 0.01616 1.000000
|
|
D 3
|
|
1 13.37 0.0316016
|
|
2 3.421 0.156879
|
|
3 1.063 0.390582
|
|
D 1
|
|
1 0.229000 1.000000
|
|
|
|
CALCIUM
|
|
S 6
|
|
1 202699. 0.000222964
|
|
2 30382.5 0.00172932
|
|
3 6915.08 0.00900226
|
|
4 1959.02 0.0366699
|
|
5 640.936 0.119410
|
|
6 233.977 0.291825
|
|
S 2
|
|
1 92.2892 0.404415
|
|
2 37.2545 0.296313
|
|
S 1
|
|
1 9.13198 1.000000
|
|
S 1
|
|
1 3.81779 1.000000
|
|
S 1
|
|
1 1.04935 1.000000
|
|
S 1
|
|
1 0.428660 1.000000
|
|
S 1
|
|
1 0.0628226 1.000000
|
|
S 1
|
|
1 0.0260162 1.000000
|
|
P 3
|
|
1 1019.76 0.00205986
|
|
2 241.596 0.01665010
|
|
3 77.6370 0.07776460
|
|
P 3
|
|
1 29.1154 0.241806
|
|
2 11.7626 0.432578
|
|
3 4.92289 0.367325
|
|
P 1
|
|
1 1.90645 1.000000
|
|
P 1
|
|
1 0.73690 1.000000
|
|
P 1
|
|
1 0.27642 1.000000
|
|
P 1
|
|
1 0.06027 1.000000
|
|
P 1
|
|
1 0.01791 1.000000
|
|
D 3
|
|
1 15.08 0.0368947
|
|
2 3.926 0.1778200
|
|
3 1.233 0.4255130
|
|
D 1
|
|
1 0.260000 1.000000
|
|
|
|
GALLIUM
|
|
S 6
|
|
1 333800.0 0.00083805
|
|
2 50100.00 0.00624660
|
|
3 11510.00 0.03202800
|
|
4 3292.000 0.12709000
|
|
5 1089.000 0.39092000
|
|
6 401.0000 0.54643000
|
|
S 3
|
|
1 401.0 0.18078
|
|
2 159.3 0.62239
|
|
3 67.59 0.24953
|
|
S 1
|
|
1 24.89 1.000000
|
|
S 1
|
|
1 10.68 1.000000
|
|
S 1
|
|
1 3.386 1.000000
|
|
S 1
|
|
1 1.331 1.000000
|
|
S 1
|
|
1 0.1853 1.000000
|
|
S 1
|
|
1 0.06621 1.000000
|
|
P 3
|
|
1 2181.0 0.022565
|
|
2 515.40 0.18363
|
|
3 164.80 0.85984
|
|
P 3
|
|
1 61.40 0.34345
|
|
2 24.98 0.50561
|
|
3 10.44 0.26224
|
|
P 3
|
|
1 10.44 0.064130
|
|
2 5.589 0.37884
|
|
3 2.517 0.61669
|
|
P 1
|
|
1 1.053000 1.000000
|
|
P 1
|
|
1 0.291500 1.000000
|
|
P 1
|
|
1 0.121000 1.000000
|
|
P 1
|
|
1 0.039900 1.000000
|
|
D 4
|
|
1 67.14 0.030957
|
|
2 18.94 0.17480
|
|
3 6.426 0.44346
|
|
4 2.190 0.56702
|
|
D 1
|
|
1 0.672500 1.000000
|
|
D 1
|
|
1 0.169000 1.000000
|
|
|
|
GERMANIUM
|
|
S 6
|
|
1 357500.0 0.00083898
|
|
2 53670.00 0.00626350
|
|
3 12300.00 0.03203600
|
|
4 3512.000 0.12751000
|
|
5 1161.000 0.39165000
|
|
6 428.0000 0.54528000
|
|
S 3
|
|
1 428.0000 0.18160
|
|
2 170.0000 0.62248
|
|
3 72.06000 0.24872
|
|
S 1
|
|
1 26.69 1.000000
|
|
S 1
|
|
1 11.50 1.000000
|
|
S 1
|
|
1 3.742 1.000000
|
|
S 1
|
|
1 1.499 1.000000
|
|
S 1
|
|
1 0.2292 1.000000
|
|
S 1
|
|
1 0.08675 1.000000
|
|
P 3
|
|
1 2345.0 0.022514
|
|
2 554.20 0.18335
|
|
3 177.30 0.86003
|
|
P 3
|
|
1 66.130 0.34306
|
|
2 26.900 0.50652
|
|
3 11.260 0.26141
|
|
P 3
|
|
1 11.26 0.067246
|
|
2 6.116 0.37238
|
|
3 2.819 0.61763
|
|
P 1
|
|
1 1.211000 1.000000
|
|
P 1
|
|
1 0.356800 1.000000
|
|
P 1
|
|
1 0.162100 1.000000
|
|
P 1
|
|
1 0.060840 1.000000
|
|
D 4
|
|
1 74.84 0.030390
|
|
2 21.23 0.173190
|
|
3 7.297 0.440900
|
|
4 2.549 0.565320
|
|
D 1
|
|
1 0.816500 1.000000
|
|
D 1
|
|
1 0.228000 1.000000
|
|
|
|
ARSENIC
|
|
S 6
|
|
1 381200.0 0.00083327
|
|
2 57240.00 0.00621980
|
|
3 13110.00 0.03203000
|
|
4 3743.000 0.12729000
|
|
5 1238.000 0.39132000
|
|
6 456.3000 0.54581000
|
|
S 3
|
|
1 456.3 0.18097
|
|
2 181.4 0.62180
|
|
3 77.07 0.24988
|
|
S 1
|
|
1 28.57 1.000000
|
|
S 1
|
|
1 12.36 1.000000
|
|
S 1
|
|
1 4.117 1.000000
|
|
S 1
|
|
1 1.678 1.000000
|
|
S 1
|
|
1 0.2761 1.000000
|
|
S 1
|
|
1 0.1105 1.000000
|
|
P 3
|
|
1 2528.0 0.022271
|
|
2 597.30 0.181990
|
|
3 190.70 0.861330
|
|
P 3
|
|
1 70.960 0.34338
|
|
2 28.890 0.50598
|
|
3 12.130 0.26128
|
|
P 3
|
|
1 12.13 0.068536
|
|
2 6.533 0.38282
|
|
3 3.028 0.60599
|
|
P 1
|
|
1 1.344000 1.000000
|
|
P 1
|
|
1 0.582300 1.000000
|
|
P 1
|
|
1 0.255800 1.000000
|
|
P 1
|
|
1 0.086510 1.000000
|
|
D 4
|
|
1 86.05 0.027989
|
|
2 24.49 0.16502
|
|
3 8.442 0.43736
|
|
4 2.981 0.57255
|
|
D 1
|
|
1 0.979000 1.000000
|
|
D 1
|
|
1 0.264000 1.000000
|
|
|
|
SELENIUM
|
|
S 6
|
|
1 405400.0 0.0008310
|
|
2 60850.00 0.0062331
|
|
3 13910.00 0.0320710
|
|
4 3989.000 0.1263600
|
|
5 1324.000 0.3889900
|
|
6 487.0000 0.5488800
|
|
S 3
|
|
1 487.0000 0.1796300
|
|
2 193.2000 0.6222700
|
|
3 82.19000 0.2506700
|
|
S 1
|
|
1 30.52 1.000000
|
|
S 1
|
|
1 13.25 1.000000
|
|
S 1
|
|
1 4.510 1.000000
|
|
S 1
|
|
1 1.867 1.000000
|
|
S 1
|
|
1 0.3190 1.000000
|
|
S 1
|
|
1 0.1120 1.000000
|
|
P 3
|
|
1 2706.0 0.022146
|
|
2 638.60 0.18180
|
|
3 203.80 0.86155
|
|
P 3
|
|
1 75.960 0.34243
|
|
2 31.020 0.50541
|
|
3 13.050 0.26237
|
|
P 3
|
|
1 13.05 0.070163
|
|
2 6.986 0.38419
|
|
3 3.234 0.60368
|
|
P 1
|
|
1 1.475000 1.000000
|
|
P 1
|
|
1 0.727500 1.000000
|
|
P 1
|
|
1 0.286900 1.000000
|
|
P 1
|
|
1 0.096790 1.000000
|
|
D 4
|
|
1 99.01 0.025596
|
|
2 28.41 0.15459
|
|
3 9.863 0.42878
|
|
4 3.514 0.58620
|
|
D 1
|
|
1 1.171000 1.000000
|
|
D 1
|
|
1 0.305000 1.000000
|
|
|
|
BROMINE
|
|
S 6
|
|
1 439700.0 0.0008130
|
|
2 66030.00 0.0062850
|
|
3 15140.00 0.0319200
|
|
4 4317.000 0.1288000
|
|
5 1414.000 0.3946000
|
|
6 523.9000 0.5413000
|
|
S 3
|
|
1 523.9000 0.1831
|
|
2 207.7000 0.6176
|
|
3 86.54000 0.2538
|
|
S 1
|
|
1 30.52 1.000000
|
|
S 1
|
|
1 12.98 1.000000
|
|
S 1
|
|
1 4.412 1.000000
|
|
S 1
|
|
1 1.862 1.000000
|
|
S 1
|
|
1 0.3932 1.000000
|
|
S 1
|
|
1 0.1400 1.000000
|
|
P 3
|
|
1 2957.000 0.02226
|
|
2 700.3000 0.18020
|
|
3 224.6000 0.86240
|
|
P 3
|
|
1 82.59 0.3440
|
|
2 33.19 0.5071
|
|
3 14.20 0.2590
|
|
P 3
|
|
1 14.20 0.07965
|
|
2 7.438 0.3734
|
|
3 3.526 0.6049
|
|
P 1
|
|
1 1.595000 1.000000
|
|
P 1
|
|
1 0.846200 1.000000
|
|
P 1
|
|
1 0.318600 1.000000
|
|
P 1
|
|
1 0.109600 1.000000
|
|
D 4
|
|
1 134.8 0.01831
|
|
2 36.39 0.13500
|
|
3 12.16 0.42610
|
|
4 4.341 0.60430
|
|
D 1
|
|
1 1.535000 1.000000
|
|
D 1
|
|
1 0.451000 1.000000
|
|
|
|
KRYPTON
|
|
S 6
|
|
1 456200.0 0.0008111
|
|
2 68460.00 0.0062552
|
|
3 15650.00 0.0320220
|
|
4 4500.000 0.1254600
|
|
5 1497.000 0.3866600
|
|
6 550.5000 0.5518800
|
|
S 3
|
|
1 550.5000 0.1771100
|
|
2 218.2000 0.6224800
|
|
3 92.97000 0.2527900
|
|
S 1
|
|
1 34.59 1.000000
|
|
S 1
|
|
1 15.12 1.000000
|
|
S 1
|
|
1 5.346 1.000000
|
|
S 1
|
|
1 2.273 1.000000
|
|
S 1
|
|
1 0.4841 1.000000
|
|
S 1
|
|
1 0.1849 1.000000
|
|
P 3
|
|
1 3074.000 0.021998
|
|
2 725.7000 0.181020
|
|
3 231.5000 0.862230
|
|
P 3
|
|
1 86.45000 0.341550
|
|
2 35.55000 0.502550
|
|
3 15.14000 0.264530
|
|
P 3
|
|
1 15.14000 0.071670
|
|
2 8.031000 0.39708
|
|
3 3.799000 0.58762
|
|
P 1
|
|
1 1.849000 1.000000
|
|
P 1
|
|
1 0.867600 1.000000
|
|
P 1
|
|
1 0.332900 1.000000
|
|
P 1
|
|
1 0.119900 1.000000
|
|
D 4
|
|
1 122.5000 0.023377
|
|
2 35.37000 0.14610
|
|
3 12.39000 0.42230
|
|
4 4.496000 0.59452
|
|
D 1
|
|
1 1.546000 1.000000
|
|
D 1
|
|
1 0.395000 1.000000
|
|
|
|
IODINE
|
|
S 5
|
|
1 444750.0 0.00089
|
|
2 66127.00 0.00694
|
|
3 14815.00 0.03609
|
|
4 4144.900 0.13568
|
|
5 1361.200 0.33878
|
|
S 2
|
|
1 508.4400 0.43659
|
|
2 209.5900 0.18375
|
|
S 1
|
|
1 81.959 1.00000
|
|
S 1
|
|
1 36.805 1.00000
|
|
S 1
|
|
1 13.495 1.00000
|
|
S 1
|
|
1 6.8859 1.00000
|
|
S 1
|
|
1 2.5520 1.00000
|
|
S 1
|
|
1 1.2088 1.00000
|
|
S 1
|
|
1 0.2734 1.00000
|
|
S 1
|
|
1 0.1009 1.00000
|
|
P 4
|
|
1 2953.600 0.01221
|
|
2 712.6100 0.08587
|
|
3 236.7100 0.29493
|
|
4 92.63100 0.47849
|
|
P 1
|
|
1 39.73200 1.00000
|
|
P 1
|
|
1 17.27300 1.000000
|
|
P 1
|
|
1 7.957000 1.000000
|
|
P 1
|
|
1 3.152900 1.000000
|
|
P 1
|
|
1 1.332800 1.000000
|
|
P 1
|
|
1 0.494700 1.000000
|
|
P 1
|
|
1 0.216000 1.000000
|
|
P 1
|
|
1 0.082930 1.000000
|
|
D 3
|
|
1 261.9500 0.03144
|
|
2 76.73400 0.19028
|
|
3 27.55100 0.47247
|
|
D 1
|
|
1 10.60600 1.000000
|
|
D 1
|
|
1 3.421700 1.000000
|
|
D 1
|
|
1 1.137000 1.000000
|
|
D 1
|
|
1 0.302000 1.000000
|
|
$END |